First-principles simulations of biological molecules subjected to ionizing radiation
KA Omar, K Hasnaoui… - Annual Review of Physical …, 2021 - annualreviews.org
Ionizing rays cause damage to genomes, proteins, and signaling pathways that normally
regulate cell activity, with harmful consequences such as accelerated aging, tumors, and …
regulate cell activity, with harmful consequences such as accelerated aging, tumors, and …
A screened independent atom model for the description of ion collisions from atomic and molecular clusters
HJ Lüdde, M Horbatsch, T Kirchner - The European Physical Journal B, 2018 - Springer
We apply a recently introduced model for an independent-atom-like calculation of ion-impact
electron transfer and ionization cross sections to proton collisions from water, neon, and …
electron transfer and ionization cross sections to proton collisions from water, neon, and …
Multicharged-ion–water-molecule collisions in a classical-trajectory time-dependent mean-field theory
A Jorge, M Horbatsch, T Kirchner - Physical Review A, 2020 - APS
A recently proposed classical-trajectory dynamical screening model for the description of
multiple ionization and capture during ion–water-molecule collisions is extended to …
multiple ionization and capture during ion–water-molecule collisions is extended to …
Electron Nuclear Dynamics of H+ + C2H2 at ELab = 30, 200, and 450 eV
JC Domínguez, ED Silva, D Pimbi… - The Journal of Physical …, 2024 - ACS Publications
We present a complete simplest-level electron nuclear dynamics (SLEND) investigation of
H++ C2H2 at collision energies ELab= 30, 200, and 450 eV. This reaction is relevant in …
H++ C2H2 at collision energies ELab= 30, 200, and 450 eV. This reaction is relevant in …
Electron nuclear dynamics simulations of proton cancer therapy reactions: Water radiolysis and proton-and electron-induced DNA damage in computational …
Proton cancer therapy (PCT) utilizes high-energy proton projectiles to obliterate cancerous
tumors with low damage to healthy tissues and without the side effects of X-ray therapy. The …
tumors with low damage to healthy tissues and without the side effects of X-ray therapy. The …
Testing standard basis sets for direct ionizations: H+ + H at ELab = 0.1–100 keV
H Kim, JA Morales - Journal of Computational Chemistry, 2024 - Wiley Online Library
With the simplest‐level electron nuclear dynamics (SLEND) method, we test standard Slater‐
type‐orbital/contracted‐Gaussian‐functions (STO/CGFs) basis sets for the simulation of …
type‐orbital/contracted‐Gaussian‐functions (STO/CGFs) basis sets for the simulation of …
Electron nuclear dynamics of time-dependent symmetry breaking in H++ H 2 O at E Lab= 28.5–200.0 eV: a prototype for ion cancer therapy reactions
JC Domínguez, H Kim, ED Silva, D Pimbi… - Physical Chemistry …, 2023 - pubs.rsc.org
Following our preceding research [PM McLaurin, R. Merritt, JC Domínguez, ES Teixeira and
JA Morales, Phys. Chem. Chem. Phys., 2019, 21, 5006], we present an electron nuclear …
JA Morales, Phys. Chem. Chem. Phys., 2019, 21, 5006], we present an electron nuclear …
Statistical-law formulas for zero-to two-electron-transfer probabilities in proton–molecule and proton cancer therapy reactions from electron nuclear dynamics theory
ED Silva, PM McLaurin, JA Morales - The Journal of Chemical Physics, 2021 - pubs.aip.org
We present the first quantum-mechanical derivation of statistical-law formulas to calculate
zero-to two-electron transfers (ETs) in proton–molecule reactions. The original statistical …
zero-to two-electron transfers (ETs) in proton–molecule reactions. The original statistical …
Toward a Quantum Computing Formulation of the Electron Nuclear Dynamics Method via Fukutome Unitary Representation
JC Domínguez, I de Farias, JA Morales - arXiv preprint arXiv:2411.17657, 2024 - arxiv.org
We present the first installment of the quantum computing (QC) formulation of the electron
nuclear dynamics (END) method within the variational quantum simulator (VQS) scheme …
nuclear dynamics (END) method within the variational quantum simulator (VQS) scheme …
Symmetry-breaking effects on time-dependent dynamics: correct differential cross sections and other properties in H++ C 2 H 4 at E Lab= 30 eV
PM McLaurin, R Merritt, JC Dominguez… - Physical Chemistry …, 2019 - pubs.rsc.org
We present a computational procedure that introduces low degrees of symmetry breaking
into a restricted Hartree–Fock (RHF) state in order to induce higher symmetry breaking …
into a restricted Hartree–Fock (RHF) state in order to induce higher symmetry breaking …